Chemical Components in the PDB

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22S : Summary

Code

22S

One-letter code

X

Molecule name

N-({(2E)-2-[(2-chlorophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine

Synonyms

2-chlorobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
N-({(2E)-2-[(2-chlorophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine
N-({(2E)-2-[(2-chlorophenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine
N-({(2E)-2-[(2-chlorophenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[(2E)-2-(2-chlorobenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.7.0 1-[(E)-(2-chlorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea

Formula

C14 H18 Cl N3 O5 S

Formal charge

0

Molecular weight

375.828 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccccc2Cl
SMILES CACTVS 3.370 OC[CH]1O[CH](NC(=S)NN=Cc2ccccc2Cl)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O)Cl
Canonical SMILES CACTVS 3.370 OC[C@H]1O[C@@H](NC(=S)N\N=C\c2ccccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)Cl

IUPAC InChI

InChI=1S/C14H18ClN3O5S/c15-8-4-2-1-3-7(8)5-16-18-14(24)17-13-12(22)11(21)10(20)9(6-19)23-13/h1-5,9-13,19-22H,6H2,(H2,17,18,24)/b16-5+/t9-,10-,11+,12-,13-/m1/s1

IUPAC InChI key

HKDGHOCNKASZRS-QCOQDYPWSA-N
22S

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-30

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned